ChemSpider 2D Image | (2R)-2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one | C25H28O6

(2R)-2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one

  • Molecular FormulaC25H28O6
  • Average mass424.486 Da
  • Monoisotopic mass424.188599 Da
  • ChemSpider ID4477351
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(2R)-2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methyl-2-buten-1-yl)-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(2R)-2-(2,4-Dihydroxyphényl)-5,7-dihydroxy-6,8-bis(3-méthyl-2-butén-1-yl)-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-6,8-bis(3-methyl-2-buten-1-yl)-, (2R)- [ACD/Index Name]
Kushenol E

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 674.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 230.7±25.0 °C
Index of Refraction: 1.632
Molar Refractivity: 118.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.66
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 15436.03
ACD/KOC (pH 5.5): 34621.41
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 12271.50
ACD/KOC (pH 7.4): 27523.70
Polar Surface Area: 107 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 333.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-016  (Modified Grain method)
    Subcooled liquid VP: 2.58E-013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01185
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14292 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.847E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -17.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2568
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2563  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0436
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1370
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.44E-011 Pa (2.58E-013 mm Hg)
  Log Koa (Koawin est  ): 24.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+004 
       Octanol/air (Koa) model:  1.08E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 423.7862 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.172 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.112E+006
      Log Koc:  6.493 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.726 (BCF = 5316)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.125E+016  hours   (1.302E+015 days)
    Half-Life from Model Lake : 3.409E+017  hours   (1.421E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.4e-007        0.209        1000       
   Water     1.87            900          1000       
   Soil      41.6            1.8e+003     1000       
   Sediment  56.5            8.1e+003     0          
     Persistence Time: 3.95e+003 hr




                    

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